6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide

C19H16BrN3OS — CID 6182189

IUPAC6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1cc(C2CC2)nc2ccc(Br)cc12
InChIInChI=1S/C19H16BrN3OS/c1-11-6-7-25-18(11)10-21-23-19(24)15-9-17(12-2-3-12)22-16-5-4-13(20)8-14(15)16/h4-10,12H,2-3H2,1H3,(H,23,24)/b21-10-
InChIKeyCWYCGUWAEDTWKH-FBHDLOMBSA-N
MW414.33 g/mol
LogP5.01
Rot. Bonds4

About 6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide

6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide (PubChem CID 6182189) has the molecular formula C19H16BrN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is 6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
PubChem CID6182189
Molecular FormulaC19H16BrN3OS
Molecular Weight414.33 g/mol
Exact Mass413.02
IUPAC Name6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1cc(C2CC2)nc2ccc(Br)cc12
InChIInChI=1S/C19H16BrN3OS/c1-11-6-7-25-18(11)10-21-23-19(24)15-9-17(12-2-3-12)22-16-5-4-13(20)8-14(15)16/h4-10,12H,2-3H2,1H3,(H,23,24)/b21-10-
InChIKeyCWYCGUWAEDTWKH-FBHDLOMBSA-N
XLogP5.01
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-cyclopropyl-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]quinoline-4-carboxamide
CID 6303420
6-bromo-2-cyclopropyl-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6040283
6-bromo-2-cyclopropylquinoline-4-carbohydrazide
CID 779890
6-bromo-2-cyclopropyl-N-[1-(4-hydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 4671456
N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
CID 135505093
2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 6006642
2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 45108999
2,5-dimethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 5412705
2-(3-ethoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 1012318
5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 43948545
2-cyclopropyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 135549800
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 3349452

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide (CID 6182189) is 6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide is Cc1ccsc1/C=N\NC(=O)c1cc(C2CC2)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is CWYCGUWAEDTWKH-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H16BrN3OS/c1-11-6-7-25-18(11)10-21-23-19(24)15-9-17(12-2-3-12)22-16-5-4-13(20)8-14(15)16/h4-10,12H,2-3H2,1H3,(H,23,24)/b21-10-.
What are the key properties of 6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 414.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclopropyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 6182189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).